| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220584
Max Phase: Preclinical
Molecular Formula: C26H18F3N3O4
Molecular Weight: 493.44
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
Standard InChI: InChI=1S/C26H18F3N3O4/c1-15-5-3-4-6-21(15)36-22-13-20(23(35-2)11-17(22)14-30)32-24(33)12-19(31-25(32)34)16-7-9-18(10-8-16)26(27,28)29/h3-13H,1-2H3,(H,31,34)
Standard InChI Key: ZODQFDJFYCHHMP-UHFFFAOYSA-N
Associated Targets(Human)
BCAT1 Tchem Branched-chain-amino-acid transferase (80 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 493.44 | Molecular Weight (Monoisotopic): 493.1249 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.78 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.11 |
References
| 1. Günther J, Hillig RC, Zimmermann K, Kaulfuss S, Lemos C, Nguyen D, Rehwinkel H, Habgood M, Lechner C, Neuhaus R, Ganzer U, Drewes M, Chai J, Bouché L.. (2022) BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe., 65 (21.0): [PMID:36261130] [10.1021/acs.jmedchem.2c00441] |
Source
Source(1):